Edward G. Hohenstein

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Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3, have been tested for their ability to reproduce highly accurate quantum mechanical potential energy curves for noncovalent interactions in the benzene dimer, the benzene-CH(4) complex, and the benzene-H(2)S complex. All of the force fields are semi-quantitatively correct, but none of(More)
Hydrogen bonds profoundly influence the architecture and activity of biological macromolecules. Deep appreciation of hydrogen bond contributions to biomolecular function thus requires a detailed understanding of hydrogen bond structure and energetics and the relationship between these properties. Hydrogen bond formation energies (ΔGf) are enormously more(More)
Keywords: Multiphoton dissociation Molecular ion Ion trap Aluminum monohydride AlH + REMPD a b s t r a c t We perform ab initio calculations relevant to predict the cross-section of an experimentally accessible (1 þ 1 0) resonance-enhanced multiphoton dissociation (REMPD) pathway in AlH +. Experimenting on AlH + ions held in a radiofrequency trap, we(More)
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